8-chloro-9-hydroxy-11-methyl-[1,3]benzodioxolo[6,7-c]chromen-6-one

C15H9ClO5 — CID 171936179

IUPAC8-chloro-9-hydroxy-11-methyl-[1,3]benzodioxolo[6,7-c]chromen-6-one
SMILESCc1cc(O)c(Cl)c2oc(=O)c3ccc4c(c3c12)OCO4
InChIInChI=1S/C15H9ClO5/c1-6-4-8(17)12(16)14-10(6)11-7(15(18)21-14)2-3-9-13(11)20-5-19-9/h2-4,17H,5H2,1H3
InChIKeyHHTVBKKIVUIQIA-UHFFFAOYSA-N
MW304.69 g/mol
LogP3.34
Rot. Bonds

About 8-chloro-9-hydroxy-11-methyl-[1,3]benzodioxolo[6,7-c]chromen-6-one

8-chloro-9-hydroxy-11-methyl-[1,3]benzodioxolo[6,7-c]chromen-6-one (PubChem CID 171936179) has the molecular formula C15H9ClO5 and a molecular weight of 304.69 g/mol. Its IUPAC name is 8-chloro-9-hydroxy-11-methyl-[1,3]benzodioxolo[6,7-c]chromen-6-one.

Molecular Properties

Compound Name8-chloro-9-hydroxy-11-methyl-[1,3]benzodioxolo[6,7-c]chromen-6-one
PubChem CID171936179
Molecular FormulaC15H9ClO5
Molecular Weight304.69 g/mol
Exact Mass304.01
IUPAC Name8-chloro-9-hydroxy-11-methyl-[1,3]benzodioxolo[6,7-c]chromen-6-one
SMILESCc1cc(O)c(Cl)c2oc(=O)c3ccc4c(c3c12)OCO4
InChIInChI=1S/C15H9ClO5/c1-6-4-8(17)12(16)14-10(6)11-7(15(18)21-14)2-3-9-13(11)20-5-19-9/h2-4,17H,5H2,1H3
InChIKeyHHTVBKKIVUIQIA-UHFFFAOYSA-N
XLogP3.34
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-hydroxy-8-methyl-[1,3]benzodioxolo[6,7-c]chromen-6-one
CID 171936163
6-chloro-9-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one
CID 171936182
10-chloro-[1,3]benzodioxolo[6,7-c]isochromen-7-one
CID 162671341
7-hydroxy-[1,3]benzodioxolo[7,6-c]chromen-4-one
CID 171936140
9-chloro-3-hydroxy-8-methyl-3,4-dihydro-2H-pyrano[3,2-i][1,5]benzodioxepin-10-one
CID 11087264
3-hydroxy-4,10-dimethoxy-1-methylbenzo[c]chromen-6-one
CID 171935993
13-hydroxy-14-methoxy-3,5,9,16-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-10,17-dione
CID 162928930
4-chloro-3-hydroxy-9-methoxybenzo[c]chromen-6-one
CID 171936003
8-phenyl-[1,3]dioxolo[4,5-f]isochromen-6-one
CID 139694615
4-(5-hydroxy-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-ol
CID 58219553
4,5-dimethyl-1,3-benzodioxole
CID 12958464
(10R)-10-(7-chloro-1,3-benzodioxol-5-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione
CID 97487849

Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-hydroxy-11-methyl-[1,3]benzodioxolo[6,7-c]chromen-6-one?
The IUPAC name of 8-chloro-9-hydroxy-11-methyl-[1,3]benzodioxolo[6,7-c]chromen-6-one (CID 171936179) is 8-chloro-9-hydroxy-11-methyl-[1,3]benzodioxolo[6,7-c]chromen-6-one.
What is the SMILES notation for 8-chloro-9-hydroxy-11-methyl-[1,3]benzodioxolo[6,7-c]chromen-6-one?
The canonical SMILES for 8-chloro-9-hydroxy-11-methyl-[1,3]benzodioxolo[6,7-c]chromen-6-one is Cc1cc(O)c(Cl)c2oc(=O)c3ccc4c(c3c12)OCO4.
What is the InChIKey of 8-chloro-9-hydroxy-11-methyl-[1,3]benzodioxolo[6,7-c]chromen-6-one?
The InChIKey is HHTVBKKIVUIQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClO5/c1-6-4-8(17)12(16)14-10(6)11-7(15(18)21-14)2-3-9-13(11)20-5-19-9/h2-4,17H,5H2,1H3.
What are the key properties of 8-chloro-9-hydroxy-11-methyl-[1,3]benzodioxolo[6,7-c]chromen-6-one?
8-chloro-9-hydroxy-11-methyl-[1,3]benzodioxolo[6,7-c]chromen-6-one has a molecular weight of 304.69 g/mol, XLogP of 3.34, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-hydroxy-11-methyl-[1,3]benzodioxolo[6,7-c]chromen-6-one is sourced from PubChem (CID 171936179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).